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Ce3NdHo3Te8

Alexandria ALEX

Alex-ID: agm064552003 · Space group: R-3m (#166)

Basic Information

Formula
Ce3NdHo3Te8
Alex-ID
agm064552003
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
483.92
ų
Cell a
8.8252
Å
Cell b
8.8252
Å
Cell c
8.8252
Å
α angle
59.81
°
β angle
59.81
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NdHo3Te8
Ce
3.00 · 20.0%
Nd
1.00 · 6.7%
Ho
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.3807
eV/atom
Corrected total energy
-82.1540
eV
Raw total energy
-82.1540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3531
Total magnetisation
3.8762
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Nd2(HoTe2)3 Ho3Te4 Ce5NdTe6

Computed at

2025-01-25 08:10:02

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064552003).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm064552003
data_agm064552003
_cell_length_a     8.82520
_cell_length_b     8.82520
_cell_length_c     8.82520
_cell_angle_alpha  59.80899
_cell_angle_beta   59.80899
_cell_angle_gamma  59.80899
_cell_volume       483.91823
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74591 0.74591 0.74591 1.00000
  Te2 Te 0.25409 0.25409 0.25409 1.00000
  Te3 Te 0.24161 0.24161 0.75014 1.00000
  Te4 Te 0.75839 0.75839 0.24986 1.00000
  Te5 Te 0.75014 0.24161 0.24161 1.00000
  Te6 Te 0.24986 0.75839 0.75839 1.00000
  Te7 Te 0.24161 0.75014 0.24161 1.00000
  Te8 Te 0.75839 0.24986 0.75839 1.00000
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